ITCMDBv1
IngredientID 32063

Rotundifolioside e

C47H76O17

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32063
Core Entity Id
38828
Source Entity Count
1
Preferred Name
Rotundifolioside e
Name En
Pubchem Id
10865886
Smiles Canonical
CC1C(C2C3(CC1O)COC24C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C)C
Molecular Formula
C47H76O17
Molecular Weight
913.1080
Inchikey
UVDSCNQFLTZJMF-CTTUVXMPSA-N
Inchi
InChI=1S/C47H76O17/c1-20-21(2)38-46(15-23(20)49)19-59-47(38)14-10-27-43(6)12-11-29(42(4,5)26(43)9-13-44(27,7)45(47,8)16-28(46)51)62-40-36(33(55)30(52)22(3)60-40)64-41-37(34(56)32(54)25(17-48)61-41)63-39-35(57)31(53)24(50)18-58-39/h10,14,20-41,48-57H,9,11-13,15-19H2,1-8H3/t20-,21-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,43-,44+,45-,46-,47-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@@H]2[C@@]3(C[C@@H]1O)CO[C@@]24C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C
Cas Id
Ob Score
Mol Logp
0.0945
Num H Donors
10
Num H Acceptors
17
Num Rotatable Bonds
7
Drug Likeness
0.1200
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Rotundifolioside E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rotundifolioside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rotundifolioside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
圆叶柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Roundleaf Thorowax*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

圆叶柴胡YUAN YE CHAI HURoundleaf Thorowax*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042477
Tcmid
18933
Pub Chem
10865886
Tcmbank
TCMBANKIN047640

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C47H76O17/c1-20-21(2)38-46(15-23(20)49)19-59-47(38)14-10-27-43(6)12-11-29(42(4,5)26(43)9-13-44(27,7)45(47,8)16-28(46)51)62-40-36(33(55)30(52)22(3)60-40)64-41-37(34(56)32(54)25(17-48)61-41)63-39-35(57)31(53)24(50)18-58-39/h10,14,20-41,48-57H,9,11-13,15-19H2,1-8H3/t20-,21-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,43-,44+,45-,46-,47-/m0/s1
Mol Wt
913.1080000000007
Mol Log P
0.09450000000000869
In Ch Ikey
UVDSCNQFLTZJMF-CTTUVXMPSA-N
Tcm Name
圆叶柴胡
Tcm Name2
YUAN YE CHAI HU
Mol2 Path
/TCM_database/2007_3d_all/18948.mol2
Reference
4331
Num Hdonors
10
Tcm Name En
Roundleaf Thorowax*
Drug Likeness
0.12
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@@H]([C@@H]2[C@@]3(C[C@@H]1O)CO[C@@]24C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C
Canonical Smiles
CC1C(C2C3(CC1O)COC24C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C)C
Molecular Weight
913.1 g/mol
Molecular Formula
C47H76O17
Num Rotatable Bonds
7